Chemoinformaics analysis of 7-Deoxycastanospermine


Molecular Weight 173.212 nRot 0
Heavy Atom Molecular Weight 158.092 nRig 10
Exact Molecular Weight 173.105 nRing 2
Solubility: LogS -2.798 nHRing 2
Solubility: LogP 2.591 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 26.8679
nHD 3 BPOL 16.7581
QED 0.516
Synth 3.979
Natural Product Likeliness 2.947
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0
HIA 0.007
CACO-2 -4.546
MDCK 0.0000242
BBB 0.093
PPB 0.870124
VDSS 2.117
FU 0.171549
CYP1A2-inh 0.05
CYP1A2-sub 0.953
CYP2c19-inh 0.265
CYP2c19-sub 0.872
CYP2c9-inh 0.215
CYP2c9-sub 0.056
CYP2d6-inh 0.009
CYP2d6-sub 0.13
CYP3a4-inh 0.057
CYP3a4-sub 0.918
CL 8.712
T12 0.579
hERG 0.028
Ames 0.109
ROA 0.131
SkinSen 0.824
Carcinogencity 0.941
EI 0.974
Respiratory 0.966
NR-Aromatase 0.383
Antiviral No
Prediction 0.926747